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Cinerubin B

PubChem CID: 73593

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Compound Synonyms Cinerubin B, Cinerubine B, Tauromycetin-III, Tavromycetin III, Antibiotic MA 144B2, 35906-51-5, MA144 B2, NSC 18335, NSC 62490, methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate, 1-Naphthacenecarboxylic acid, 4-(((2''',3''-anhydro)-O-3,6-dideoxy-alpha-L-erythro-hexopyranos-4-ulos-1-yl(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-, 1-Naphthacenecarboxylic acid, 4-(((2''',3''-anhydro)-O-3,6-dideoxy-alpha-L-erythro-hexopyranos-4-ulos-1-yl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10, 1-Naphthacenecarboxylic acid, 4-(((2''',3''-anhydro)-O-3,6-dideoxy-alpha-L-erythro-hexopyranos-4-ulos-1-yl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydro-6,11-dioxo-, methyl ester, (1R-(1alpha,2beta,4beta))-, 1-Naphthacenecarboxylic acid,4-(((2''',3''-anhydro)-O-3,6-dideoxy-alpha-L-erythro-hexopyranos-4-ulos-1-yl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-, NSC18335, NSC62490, NSC243023, methyl (1R,2R,4S)-4-((2R,4S,5S,6S)-4-(dimethylamino)-5-(((1R,3R,5S,8S,10S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo(8.4.0.03,8)tetradecan-12-yl)oxy)-6-methyloxan-2-yl)oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate, CHEBI:218086, DTXSID701318198, AKOS040758085, DA-62327, HY-131054, CS-0127563, 1-Naphthacenecarboxylic acid,4-[[[2''',3''-anhydro]-O-3,6-dideoxy-.alpha.-L-erythro-hexopyranos-4-uloslyl-(1-4)-O-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester,[1R-(1.alpha.,2.beta.,4.beta.)]-, methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[[(2S,4aS,5aS,7S,9S,9aR,10aR)-2,9-dimethyl-3-oxo-4,4a,5a,6,7,9,9a,10a-octahydrodipyrano[[?],[?]][1,4]dioxin-7-yl]oxy]-4-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Topological Polar Surface Area 226.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 59.0
Isotope Atom Count 0.0
Molecular Complexity 1610.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[[(1R,3R,5S,8S,10S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Prediction Hob 0.0
Xlogp 4.0
Molecular Formula C42H51NO16
Prediction Swissadme 0.0
Inchi Key ZBDDFHXUDIPRSM-DQCCILMQSA-N
Fcsp3 0.6190476190476191
Logs -3.771
Rotatable Bond Count 8.0
Logd 2.579
Compound Name Cinerubin B
Prediction Hob Swissadme 0.0
Exact Mass 825.321
Formal Charge 0.0
Monoisotopic Mass 825.321
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 825.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -7.115446674576272
Inchi InChI=1S/C42H51NO16/c1-8-42(51)15-27(30-19(34(42)40(50)52-7)11-20-31(36(30)48)37(49)33-23(45)10-9-22(44)32(33)35(20)47)57-28-12-21(43(5)6)38(17(3)53-28)58-29-14-25-39(18(4)54-29)59-41-26(56-25)13-24(46)16(2)55-41/h9-11,16-18,21,25-29,34,38-39,41,44-45,48,51H,8,12-15H2,1-7H3/t16-,17-,18-,21-,25-,26-,27-,28-,29-,34-,38+,39+,41-,42+/m0/s1
Smiles CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@H]7[C@@H]([C@@H](O6)C)O[C@H]8[C@@H](O7)CC(=O)[C@@H](O8)C)N(C)C)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients
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